2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase编号: 597275
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1noc3c1cccc3)CCCCC2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H20N4O2/c23-18(10-15-13-7-4-5-9-17(13)24-22-15)19-11-16-12-6-2-1-3-8-14(12)20-21-16/h4-5,7,9H,1-3,6,8,10-11H2,(H,19,23)(H,20,21)
• InChIKey: JWSUDYKONPXHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.779984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5679336
• LogD (pH = 7.4): 2.5680451
• Log P: 2.5680468
• 摩尔折射率: 91.3747 cm^3
• 极化性: 35.28358 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.37
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4